Information card for entry 4130572

Structure parameters

• Formula: C100 H104 F28 N12 O4 S4
• Calculated formula: C99.999 H104 F27.997 N12 O4 S4
• Title of publication: On- and Off-Cycle Catalyst Cooperativity in Anion-Binding Catalysis.
• Authors of publication: Ford, David D.; Lehnherr, Dan; Kennedy, C. Rose; Jacobsen, Eric N.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 25
• Pages of publication: 7860 - 7863
• a: 13.1841 ± 0.0003 Å
• b: 20.3186 ± 0.0004 Å
• c: 20.8594 ± 0.0004 Å
• α: 104.092 ± 0.001°
• β: 101.305 ± 0.001°
• γ: 100.497 ± 0.001°
• Cell volume: 5156.93 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0937
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.1915
• Weighted residual factors for all reflections included in the refinement: 0.2057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No